CompChem-Database: details for selected entry

ChEBI190692 (104609)

FormulaC63H101N18O13S
MW1350.66
InChIKeyADNPLDHMAVUMIW-WDRDVCJWNA-Q
Entry_Date2023-11-01
Net_Charge3
Number_Atoms196
Number_Heavy_Atoms95
Number_Rings4
Number_Bonds199
Rotat_Bonds53
Unbranched_Chain5
Chiral_Centers10
ONatoms31
HB_Donor15
HB_Acceptor13
OpenEye_HB_Donors25
OpenEye_HB_Acceptors13
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-3.96
logP1.5741
PSA547.34
MR364.359
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-89.43132
PM7_Total_Energy_ev-16453.17417
PM7_Electronic_Energy_ev-281636.76479
PM7_Dipole_Debye91.60407
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.323
PM7_LUMO_Energy_ev-6.92
PM7_COSMO_Area_square_ang1182.66
PM7_COSMO_Volue_cubic_ang1712.52
PM7_Electron_Affinity_ev6.92
PM7_Ionization_Energy_ev12.323
PM7_Energy_Gap_ev5.403
PM7_Global_Hardness_ev2.7015
PM7_Global_Softness_ev0.37016472330186934
PM7_Chemical_Potential_ev-9.6215
PM7_Electronigativity_ev9.6215
PM7_Back_Donation_Energy_ev-0.675375
PM7_Electrophilicity_ev17.133678002961318
OPENEYE_Name[amino-[[(4~{S})-5-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-amino-1-[[(1~{S})-4-amino-1-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]pyrrolidine-1-carbonyl]-5-azaniumyl-pentyl]carbamoyl]pyrrolidin-1-yl]-4-azaniumyl-5-oxo-pentyl]amino]methylene]ammonium
SMILESc1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCC[NH3+])NC(=O)C4CCCN4C(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2])N)[NH3+]
InChI1/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/p+3/fC63H101N18O13S/h64-65,71-79H,66-70H2/q+3
InChI_3D1S/C63H99N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49,71H,10-14,19-36,64-65,69-70H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)/p+2/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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DuplicatesChEBI190692
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190692.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190692.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190692.sdf